(3S,4S)-4-cyclopropyl-1-(4-ethyl-5-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 428657
• Molecular Formular: C16H21NO3S
• Molecular Mass: 307.40784
• Monoisotopic Mass: 307.12421454
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H21NO3S/c1-3-11-9(2)21-8-14(11)15(18)17-6-12(10-4-5-10)13(7-17)16(19)20/h8,10,12-13H,3-7H2,1-2H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: CRLXPPVCPLIJFA-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(4-ethyl-5-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(4-ethyl-5-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.46
• LOG S: -3.54
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.2939296
• LogD (pH = 7.4): 0.5194696
• Log P: 3.0728152
• Molar Refractivity: 82.18 cm^3
• Polarizability: 31.028395 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.7993784
• H Acceptors: 3
• H Donor: 1